(7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H29N5O3S — CID 136762375

About (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136762375) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136762375
• Molecular Formula: C29H29N5O3S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.20
• IUPAC Name: (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc(CSc2nc3n(n2)[C@H](c2ccc(C)cc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1
• InChI: InChI=1S/C29H29N5O3S/c1-18-12-14-21(15-13-18)26-25(27(35)31-23-10-5-6-11-24(23)37-4)19(2)30-28-32-29(33-34(26)28)38-17-20-8-7-9-22(16-20)36-3/h5-16,26H,17H2,1-4H3,(H,31,35)(H,30,32,33)/t26-/m1/s1
• InChIKey: UPXONMGTSCSJMB-AREMUKBSSA-N
• XLogP: 5.82
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136762375) is (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(CSc2nc3n(n2)[C@H](c2ccc(C)cc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1.

What is the InChIKey of (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is UPXONMGTSCSJMB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-18-12-14-21(15-13-18)26-25(27(35)31-23-10-5-6-11-24(23)37-4)19(2)30-28-32-29(33-34(26)28)38-17-20-8-7-9-22(16-20)36-3/h5-16,26H,17H2,1-4H3,(H,31,35)(H,30,32,33)/t26-/m1/s1.

What are the key properties of (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(2-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136762375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).